Results for:
PubChem ID: 7947

1,3,5-trimethylbenzene

Mass-Spectra

Compound Details

Synonymous names
MESITYLENE
1,3,5-Trimethylbenzene
108-67-8
sym-Trimethylbenzene
3,5-Dimethyltoluene
Fleet-X
Trimethylbenzol
Benzene, 1,3,5-trimethyl-
s-Trimethylbenzene
2,4,6-trimethylbenzene
NSC 9273
Trimethylbenzene, 1,3,5-
HSDB 92
1,3,5-trimethyl-benzene
EINECS 203-604-4
UNII-887L18KQ6X
CCRIS 8147
DTXSID6026797
CHEBI:34833
AI3-23973
887L18KQ6X
NSC-9273
DTXCID506797
EC 203-604-4
CAS-108-67-8
UN2325
Symmetrical trimethylbenzene
Mesitylene, 98%
MESITELENE
MESITYLENE [MI]
MESITYLENE [HSDB]
MESITYLENE [INCI]
1,3, 5-Trimethylbenzene
(3,5-dimethylphenyl)methyl
BIDD:ER0286
Mesitylene (ACD/Name 4.0)
Mesitylene, analytical standard
CHEMBL1797281
WLN: 1R C1 E1
Mesitylene, reagent grade, 97%
NSC9273
BENZENE,1,3,5-TRIMETHYL
DTXSID601311725
STR03436
Tox21_201452
Tox21_300341
MFCD00008538
STL268905
1,3,5-Trimethylbenzene (Mesitylene)
AKOS000120144
MCULE-4050779572
Mesitylene, purum, >=98.0% (GC)
UN 2325
NCGC00247999-01
NCGC00247999-02
NCGC00254430-01
NCGC00259003-01
NS00004224
S0658
T0470
EN300-19371
A801911
Q425161
J-002179
J-521685
1,3,5-Trimethylbenzene [UN2325] [Flammable liquid]
F0001-0175
Mesitylene, certified reference material, TraceCERT(R)
Z104473654
InChI=1/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H
19121-63-2
Microorganism:

Yes

IUPAC name1,3,5-trimethylbenzene
SMILESCC1=CC(=CC(=C1)C)C
InchiInChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
FormulaC9H12
PubChem ID7947
Molweight120.19
LogP3.4
Atoms9
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
CHEBI-ID34833
Supernatural-IDSN0015623

mVOC Specific Details

Boiling Point
DegreeReference
164.7 °C peer reviewed
Volatilization
The Henry's Law constant for 1,3,5-trimethylbenzene was measured as 8.77X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 1,3,5-trimethylbenzene is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 1.2 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4.4 days(SRC). 1,3,5-Trimethylbenzene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1,3,5-Trimethylbenzene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 2.48 mm Hg(3). Residence times (with respect to volatilization) for 1,3,5-trimethylbenzene were calculated as 220 hours for both winter and summer conditions in Narragansett Bay(4). Complete removal of 1,3,5-trimethylbenzene (at 0.035 ug/ml soil extract) from sandy loam soil samples contaminated with jet fuel was reported within 5 days; sterile samples with 1,3,5-trimethylbenzene at 0.035 ug/ml soil extract also showed complete removal of this compound within 5 days, probably by evaporation(5).
Literature: (1) Sanemasa,I et al; Bull Chem Soc Jpn 55: 1054-62 (1982) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (4) Wakeham SG et al; Canad J Fish Aquat Sci 40: 304-21 (1983) (5) Dean-Ross D; Bull Environ Contam Toxicol 51: 596-99 (1993)
Soil Adsorption
The Koc of 1,3,5-trimethylbenzene has been measured at a range of 501-1,445(1-4). According to a classification scheme(5), this Koc range suggests that 1,3,5-trimethylbenzene is expected to have low mobility in soil. 1,3,5-Trimethylbenzene was detected in soil leachate samples following the addition of crude oil to the surface of a soil trough filled with sand(6).
Literature: (1) Schwarzenbach RP, Westall J; Environ Sci Technol 15: 1360-67 (1981) (2) Borisover MD et al; Chemosphere 34: 1761-1776 (1997) (3) Wiedemeier TH et al; Ground Water Monit Remed 16: 186-194 (1996) (4) XU F et al; J Environ Qual 30: 1618-1623 (2001) (5) Swann RL et al; Res Rev 85: 17-28 (1983) (6) Duffy JJ et al; Environ Internat 3: 107-120 (1980)
Vapor Pressure
PressureReference
2.48 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaStreptococcus Mutans as a biomarker for a breath test for detection of cariesNAHertel et al. 2016
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
EukaryotaPaecilomyces Variotiinacompost, soils, food productsSunesson et al. 1995
ProkaryotaSerratia Sp.NANAEtminani et al. 2022
ProkaryotaEnterobacter Sp.NANAEtminani et al. 2022
ProkaryotaPantoea Sp.NANAEtminani et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaStreptococcus MutansBrain-Heart-Infusion agarTenax-trap/GC-MSno
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
EukaryotaPaecilomyces VariotiiDG18,MEAGC/MSno
ProkaryotaSerratia Sp.nutrient agar (NA)GC–MSno
ProkaryotaEnterobacter Sp.nutrient agar (NA)GC–MSno
ProkaryotaPantoea Sp.nutrient agar (NA)GC–MSno